2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

C22H29N5OS — CID 133349797

IUPAC2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC(CN3CCc4ccccc4C3)C(C)(C)C)sc2n1
InChIInChI=1S/C22H29N5OS/c1-5-17-12-19(28)27-21(23-17)29-20(25-27)24-18(22(2,3)4)14-26-11-10-15-8-6-7-9-16(15)13-26/h6-9,12,18H,5,10-11,13-14H2,1-4H3,(H,24,25)
InChIKeyCPLCFLBKHHVJCY-UHFFFAOYSA-N
MW411.58 g/mol
LogP3.60
Rot. Bonds5

About 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one

2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (PubChem CID 133349797) has the molecular formula C22H29N5OS and a molecular weight of 411.58 g/mol. Its IUPAC name is 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
PubChem CID133349797
Molecular FormulaC22H29N5OS
Molecular Weight411.58 g/mol
Exact Mass411.21
IUPAC Name2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one
SMILESCCc1cc(=O)n2nc(NC(CN3CCc4ccccc4C3)C(C)(C)C)sc2n1
InChIInChI=1S/C22H29N5OS/c1-5-17-12-19(28)27-21(23-17)29-20(25-27)24-18(22(2,3)4)14-26-11-10-15-8-6-7-9-16(15)13-26/h6-9,12,18H,5,10-11,13-14H2,1-4H3,(H,24,25)
InChIKeyCPLCFLBKHHVJCY-UHFFFAOYSA-N
XLogP3.60
TPSA62.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one (CID 133349797) is 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is CCc1cc(=O)n2nc(NC(CN3CCc4ccccc4C3)C(C)(C)C)sc2n1.
What is the InChIKey of 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is CPLCFLBKHHVJCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N5OS/c1-5-17-12-19(28)27-21(23-17)29-20(25-27)24-18(22(2,3)4)14-26-11-10-15-8-6-7-9-16(15)13-26/h6-9,12,18H,5,10-11,13-14H2,1-4H3,(H,24,25).
What are the key properties of 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one?
2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 411.58 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,4-dihydro-1H-isoquinolin-2-yl)-3,3-dimethylbutan-2-yl]amino]-7-ethyl-[1,3,4]thiadiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 133349797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).